GENERAL INFO

Title: 000056201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.392287004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3421 0.3325 -1.7319 2.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5428 -82.6574 -79.5905 -0.2226 -2.5487 -5.1681

JOB |

Energies

Energy Value Units
SCF Done: -557.392291920 Eh
Zero-point correction 0.236807 Eh
Thermal correction to Energy 0.249560 Eh
Thermal correction to Enthalpy 0.250504 Eh
Thermal correction to Gibbs Free Energy 0.197571 Eh
Sum of electronic and zero-point Energies -557.155485 Eh
Sum of electronic and thermal Energies -557.142732 Eh
Sum of electronic and thermal Enthalpies -557.141788 Eh
Sum of electronic and thermal Free Energies -557.194721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3504 0.3813 1.7154 2.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8722 -82.6658 -79.6814 -0.3412 -1.9425 5.2600

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